Ligand |
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| Ligand Name: WRR-204 | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)/C=C/S(=O)(=O)Oc4ccccc4 | ||
| Standard InChI: InChI=1S/C34H34N2O6S/c37-33(32(25-28-15-7-2-8-16-28)36-34(38)41-26-29-17-9-3-10-18-29)35-30(22-21-27-13-5-1-6-14-27)23-24-43(39,40)42-31-19-11-4-12-20-31/h1-20,23-24,30,32H,21-22,25-26H2,(H,35,37)(H,36,38)/b24-23+/t30-,32-/m0/s1 | ||
| HET Code: VSC | PubChem: 10348540 | |
| DrugBank: - | ChEMBL: CHEMBL329669 | |
| Molecular Formula: C34H34N2O6S | Mol. Weight: 598.21375 | logP: 5.5642 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 14 | TPSA: 110.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | A | 18.02 | 13.2 | Vinyl Sulfonyl |  |
Binding Affinity |
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